2,5-dimethoxy-N-(thiophen-2-ylmethyl)aniline

• ChemBase ID: 28968
• Molecular Formular: C13H15NO2S
• Molecular Mass: 249.3287
• Monoisotopic Mass: 249.08234973
• SMILES: c1(NCc2sccc2)cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1NCc1cccs1)OC
• InChI: InChI=1S/C13H15NO2S/c1-15-10-5-6-13(16-2)12(8-10)14-9-11-4-3-7-17-11/h3-8,14H,9H2,1-2H3
• InChIKey: LIAZQHIXKKKKOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethoxy-N-(thiophen-2-ylmethyl)aniline
• IUPAC Traditional name: 2,5-dimethoxy-N-(thiophen-2-ylmethyl)aniline
• Synonyms: 2,5-Dimethoxy-N-(2-thienylmethyl)aniline

Database IDs

• MDL Number: MFCD10687632
• PubChem SID: 160992275
• PubChem CID: 28308130

CALCULATED PROPERTIES

• Acid pKa: 17.39042
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7644415
• LogD (pH = 7.4): 2.7679904
• Log P: 2.768036
• Molar Refractivity: 70.6807 cm^3
• Polarizability: 26.590614 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false